3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one

• ChemBase ID: 125684
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: O=c1c(OC)c(oc(c1O)CCCCC)C
• Canonical SMILES: CCCCCc1oc(C)c(c(=O)c1O)OC
• InChI: InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3
• InChIKey: OHRPDNHRQKOLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one
• IUPAC Traditional name: allixin
• Synonyms: Allixin

Database IDs

• CAS Number: 125263-70-9
• PubChem SID: 162220034
• PubChem CID: 86374
• Chemspider ID: 77892
• Unique Ingredient Identifier: 851A356OPF
• Wikipedia Title: Allixin

CALCULATED PROPERTIES

• Acid pKa: 9.002926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4705956
• LogD (pH = 7.4): 2.4600325
• Log P: 2.470732
• Molar Refractivity: 64.5867 cm^3
• Polarizability: 23.717863 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true